[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H86NO8P — CID 134765938

About [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134765938) has the molecular formula C48H86NO8P and a molecular weight of 836.19 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134765938
• Molecular Formula: C48H86NO8P
• Molecular Weight: 836.19 g/mol
• Exact Mass: 835.61
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC
• InChI: InChI=1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+
• InChIKey: SBFFLGNGOBXBJT-ULIYVOJGSA-N
• XLogP: 11.83
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.19
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134765938) is [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SBFFLGNGOBXBJT-ULIYVOJGSA-N. The full InChI is InChI=1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 836.19 g/mol, XLogP of 11.83, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134765938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).